3-[5-(2-hydroxyethyl)-3-oxo-[1,2,4]triazino[2,3-a]benzimidazol-2-yl]propanoic acid

C14H14N4O4 — CID 1202077

IUPAC3-[5-(2-hydroxyethyl)-3-oxo-[1,2,4]triazino[2,3-a]benzimidazol-2-yl]propanoic acid
SMILESO=C(O)CCc1nn2c3ccccc3n(CCO)c2nc1=O
InChIInChI=1S/C14H14N4O4/c19-8-7-17-10-3-1-2-4-11(10)18-14(17)15-13(22)9(16-18)5-6-12(20)21/h1-4,19H,5-8H2,(H,20,21)
InChIKeyOJSPXOBVMMMYRO-UHFFFAOYSA-N
MW302.29 g/mol
LogP0.05
Rot. Bonds5

About 3-[5-(2-hydroxyethyl)-3-oxo-[1,2,4]triazino[2,3-a]benzimidazol-2-yl]propanoic acid

3-[5-(2-hydroxyethyl)-3-oxo-[1,2,4]triazino[2,3-a]benzimidazol-2-yl]propanoic acid (PubChem CID 1202077) has the molecular formula C14H14N4O4 and a molecular weight of 302.29 g/mol. Its IUPAC name is 3-[5-(2-hydroxyethyl)-3-oxo-[1,2,4]triazino[2,3-a]benzimidazol-2-yl]propanoic acid.

Molecular Properties

Compound Name3-[5-(2-hydroxyethyl)-3-oxo-[1,2,4]triazino[2,3-a]benzimidazol-2-yl]propanoic acid
PubChem CID1202077
Molecular FormulaC14H14N4O4
Molecular Weight302.29 g/mol
Exact Mass302.10
IUPAC Name3-[5-(2-hydroxyethyl)-3-oxo-[1,2,4]triazino[2,3-a]benzimidazol-2-yl]propanoic acid
SMILESO=C(O)CCc1nn2c3ccccc3n(CCO)c2nc1=O
InChIInChI=1S/C14H14N4O4/c19-8-7-17-10-3-1-2-4-11(10)18-14(17)15-13(22)9(16-18)5-6-12(20)21/h1-4,19H,5-8H2,(H,20,21)
InChIKeyOJSPXOBVMMMYRO-UHFFFAOYSA-N
XLogP0.05
TPSA109.72 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.29
LogP ≤ 50.05
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 3-[5-(2-hydroxyethyl)-3-oxo-[1,2,4]triazino[2,3-a]benzimidazol-2-yl]propanoic acid?
The IUPAC name of 3-[5-(2-hydroxyethyl)-3-oxo-[1,2,4]triazino[2,3-a]benzimidazol-2-yl]propanoic acid (CID 1202077) is 3-[5-(2-hydroxyethyl)-3-oxo-[1,2,4]triazino[2,3-a]benzimidazol-2-yl]propanoic acid.
What is the SMILES notation for 3-[5-(2-hydroxyethyl)-3-oxo-[1,2,4]triazino[2,3-a]benzimidazol-2-yl]propanoic acid?
The canonical SMILES for 3-[5-(2-hydroxyethyl)-3-oxo-[1,2,4]triazino[2,3-a]benzimidazol-2-yl]propanoic acid is O=C(O)CCc1nn2c3ccccc3n(CCO)c2nc1=O.
What is the InChIKey of 3-[5-(2-hydroxyethyl)-3-oxo-[1,2,4]triazino[2,3-a]benzimidazol-2-yl]propanoic acid?
The InChIKey is OJSPXOBVMMMYRO-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14N4O4/c19-8-7-17-10-3-1-2-4-11(10)18-14(17)15-13(22)9(16-18)5-6-12(20)21/h1-4,19H,5-8H2,(H,20,21).
What are the key properties of 3-[5-(2-hydroxyethyl)-3-oxo-[1,2,4]triazino[2,3-a]benzimidazol-2-yl]propanoic acid?
3-[5-(2-hydroxyethyl)-3-oxo-[1,2,4]triazino[2,3-a]benzimidazol-2-yl]propanoic acid has a molecular weight of 302.29 g/mol, XLogP of 0.05, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[5-(2-hydroxyethyl)-3-oxo-[1,2,4]triazino[2,3-a]benzimidazol-2-yl]propanoic acid is sourced from PubChem (CID 1202077), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).